ArticleEnvironmental science & technology letters2025
PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data.
Article in Environmental science & technology letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
11 citing papers in PubMed.
- Prediction of Solute Descriptors for Linear Solvation Energy Relationships Using K‑Nearest Neighbors, Group Contributions, and Graph-Convolutional Neural Networks.ACS environmental Au · 2026Article
- IMFrag: A Tool to Recognize In-Source Fragmentation in Ion Mobility-Enabled Data-Independent Acquisition Workflows.Analytical chemistry · 2026Article
- Curation of Mass Spectrometry Reference Data for Improved Identification and Dereplication of Cyanobacterial Specialized Metabolites.Journal of natural products · 2026Article
- Browsing FAIR Transformation Product Information with FAIR-TPs.ACS environmental Au · 2026Article
- The Human Exposome: Integrating the Environment, Human Health, and Society for the Next 60 years.Environmental science & technology · 2026Review
- Insights into complementary exposomic targeted analysis and suspect screening approaches: a case study examining human serum for chemicals with LC-IMS-MS.Environmental science. Advances · 2026Article
- Machine Learning-Assisted Recognition of Environmental Sulfur-Containing Chemicals in Nontargeted Mass Spectrometry Analysis of Inadequate Mass Resolution.ACS environmental Au · 2025Article
- Leveraging open cheminformatics tools for non-targeted metabolomics analysis of C. elegans: a workflow comparison and application to strains related to xenobiotic metabolism and neurodegeneration.Analytical and bioanalytical chemistry · 2025Article
- Practical Guidance on Selecting Analytical Methods for PFAS in Semiconductor Manufacturing Wastewater.ACS measurement science au · 2025Review
- Shinyscreen: mass spectrometry data inspection and quality checking utility.Journal of cheminformatics · 2025Article
- IMPACT-4CCS: Integrated Modeling and Prediction Using Ab Initio and Trained Potentials for Collision Cross Sections.Journal of computational chemistry · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
13 authors.
Funding
Abstract
Finding relevant chemicals in the vast (known) chemical space is a major challenge for environmental and exposomics studies leveraging nontarget high resolution mass spectrometry (NT-HRMS) methods. Chemical databases now contain hundreds of millions of chemicals, yet many are not relevant. This article details an extensive collaborative, open science effort to provide a dynamic collection of chemicals for environmental, metabolomics, and exposomics research, along with supporting information about their relevance to assist researchers in the interpretation of candidate hits. The PubChemLite for Exposomics collection is compiled from ten annotation categories within PubChem, enhanced with patent, literature and annotation counts, predicted partition coefficient (logP) values, as well as predicted collision cross section (CCS) values using CCSbase. Monthly versions are archived on Zenodo under a CC-BY license, supporting reproducible research, and a new interface has been developed, including historical trends of patent and literature data, for researchers to browse the collection. This article details how PubChemLite can support researchers in environmental and exposomics studies, describes efforts to increase the availability of experimental CCS values, and explores known limitations and potential for future developments. The data and code behind these efforts are openly available. PubChemLite can be browsed at https://pubchemlite.lcsb.uni.lu.
Identifiers
What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.